MMsINC Database Search


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MMsINC code: MMs00068007

Type: Ionized
Formula: C₁₂H₁₀F₃N₂O₂-

SMILES:

FC(F)(F)c1nc2c(n1C(CC)C(=O)[O-])cccc2

InChI:

InChI=1/C12H11F3N2O2/c1-2-8(10(18)19)17-9-6-4-3-5-7(9)16-11(17)12(13,14)15/h3-6,8H,2H2,1H3,(H,18,19)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2634 kcal/mol

Physical Properties
Molecular Weight: 271.218 g/mol	logS: -3.37223	SlogP: 2.1631	Reactive groups: 0

Topological Properties
Globularity: 0.264482	Sterimol/B1: 2.23985	Sterimol/B2: 3.36808	Sterimol/B3: 6.19944
Sterimol/B4: 6.56443	Sterimol/L: 10.8959

Surface and Volume Properties
Accessible surface: 419.28	Positive charged surface: 178.431	Negative charged surface: 240.848	Volume: 220.625
Hydrophobic surface: 225.059	Hydrophilic surface: 194.221

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00068006
ASINEX-ZINC00065272